(4aR,7aS)-4-[4-(hydroxymethyl)benzoyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 455398
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)17(23)20-8-7-19(14-10-26(24,25)11-15(14)20)16(22)13-5-3-12(9-21)4-6-13/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NHGFVLPAGMGBNJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-[4-(hydroxymethyl)benzoyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-[4-(hydroxymethyl)benzoyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-[4-(hydroxymethyl)benzoyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.890853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5284003
• LogD (pH = 7.4): -1.5284001
• Log P: -1.5284001
• Molar Refractivity: 95.4793 cm^3
• Polarizability: 37.368526 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -1.63
• LOG S: -1.9